GENERAL INFO

Title: 000161715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -780.146487801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1540 0.0620 0.0098 0.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8403 -127.1871 -121.9140 0.6754 2.5234 -0.4150

JOB |

Energies

Energy Value Units
SCF Done: -780.146502332 Eh
Zero-point correction 0.463727 Eh
Thermal correction to Energy 0.486945 Eh
Thermal correction to Enthalpy 0.487890 Eh
Thermal correction to Gibbs Free Energy 0.411777 Eh
Sum of electronic and zero-point Energies -779.682775 Eh
Sum of electronic and thermal Energies -779.659557 Eh
Sum of electronic and thermal Enthalpies -779.658613 Eh
Sum of electronic and thermal Free Energies -779.734725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1520 0.0659 -0.0126 0.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7522 -127.1987 -121.9856 -0.5166 2.5269 0.5717

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